3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one

C17H16O6 — CID 14261270

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one
SMILESCOc1cc(O)cc(O)c1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h3,5-8,18,20H,2,4,9H2,1H3
InChIKeyIHHOUZQOMVPTMQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.65
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one (PubChem CID 14261270) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one
PubChem CID14261270
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one
SMILESCOc1cc(O)cc(O)c1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h3,5-8,18,20H,2,4,9H2,1H3
InChIKeyIHHOUZQOMVPTMQ-UHFFFAOYSA-N
XLogP2.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
CID 171715619
3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(3,4-dimethoxyphenyl)propanamide
CID 39738565
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 126468857

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one (CID 14261270) is 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one is COc1cc(O)cc(O)c1C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one?
The InChIKey is IHHOUZQOMVPTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h3,5-8,18,20H,2,4,9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one has a molecular weight of 316.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one is sourced from PubChem (CID 14261270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).